Profile

(Quantitative) Structure Activity Relationships ((Q)SARs) are the
relationships between the structural properties of chemical
substances and another property. This other property can be a
physico-chemical property or a biological activity, including the
ability to cause toxic effects. The models can reduce the
number of animal tests necessary in the assessment of chemical
substances, increase the information for a given substance
(including metabolites and degradation products), and save
companies and authorities time and money. In the EU legislation,
REACH, it is expected that (Q)SARs will be used as a direct
replacement for test data as relevant and reliable models become
increasingly available, and as experience in their use becomes
more widespread.

Our group develops, buys and validates (Q)SAR models. Our models
cover many ADME and toxicity endpoints for e.g. CMR,
acute toxicity, allergy, ED and metabolism CYP P450. We focus on
so-called "global" models with sub-models for different
chemical classes that have large chemical applicability
domains. The models are applied both for single substance
evaluations and for large scale screenings e.g. for The Advisory
List for Selfclassification published by the Danish EPA. We
advise on the use and documentation of (Q)SARs in regulatory
contexts. This can e.g. be in connection with the upcoming new
chemicals legislation REACH and the work in OECD to increase
regulatory use and acceptance of (Q)SARs where we e.g.
contribute to the development of the (Q)SAR Application
Toolbox.

Technical University of Denmark

Founded in 1829 with the mission of creating value for the benefit of society, DTU is an international elite technical university where education, scientific advice, and innovation rest on a solid foundation of world-class research.

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